
 CHEMBL3325626

 63 66  0  0  0  0  0  0  0  0999 V2000
   -2.6625    0.7943    1.4733 C   0  0  0  0  0
   -1.3920    1.5066    1.9068 C   0  0  0  0  0
   -0.7716    2.2929    0.7534 C   0  0  0  0  0
    0.4775    3.0539    1.1740 C   0  0  0  0  0
    0.8920    3.0093    2.3312 O   0  0  0  0  0
    1.1478    3.8633    0.1580 C   0  0  0  0  0
    2.2926    4.6353    0.3207 C   0  0  0  0  0
    2.4793    5.3168   -0.8770 N   0  0  0  0  0
    1.6755    4.8158   -1.8507 N   0  0  0  0  0
    0.8326    4.0122   -1.2062 C   0  0  0  0  0
    3.3466    6.4056   -1.1679 C   0  0  0  0  0
    3.7344    7.3061   -0.1717 C   0  0  0  0  0
    4.6216    8.3437   -0.4712 C   0  0  0  0  0
    5.1402    8.4939   -1.7624 C   0  0  0  0  0
    4.7054    7.6294   -2.7682 C   0  0  0  0  0
    3.8003    6.6000   -2.4790 C   0  0  0  0  0
    6.0812    9.5231   -1.9523 N   0  0  0  0  0
    6.8051    9.8174   -3.0868 C   0  0  0  0  0
    6.7870    9.1913   -4.1406 O   0  0  0  0  0
    7.7332   10.9329   -2.8868 C   0  0  0  0  0
    9.0294   10.9070   -3.3702 C   0  0  0  0  0
    9.6802   12.0234   -2.9318 N   0  0  0  0  0
    8.8413   12.7803   -2.1407 C   0  0  0  0  0
    7.5726   12.1830   -2.1800 C   0  0  0  0  0
    6.4740   12.8667   -1.5703 C   0  0  0  0  0
    6.7500   14.0192   -0.7836 C   0  0  0  0  0
    8.0462   14.5393   -0.7230 C   0  0  0  0  0
    9.0994   13.9511   -1.4179 C   0  0  0  0  0
    5.6575   14.7493   -0.0430 C   0  0  0  0  0
    5.0381   12.4314   -1.7472 C   0  0  0  0  0
   11.0356   12.3747   -3.3144 C   0  0  0  0  0
   12.0466   11.9139   -2.3074 C   0  0  0  0  0
   12.4246   12.5321   -1.3246 O   0  0  0  0  0
   12.5457   10.6894   -2.5753 O   0  0  0  0  0
    3.2217    4.7074    1.4829 C   0  0  0  0  0
   -3.0955    0.2452    2.3152 H   0  0  0  0  0
   -2.4567    0.0794    0.6703 H   0  0  0  0  0
   -3.4094    1.5095    1.1141 H   0  0  0  0  0
   -0.6735    0.7698    2.2858 H   0  0  0  0  0
   -1.6236    2.1813    2.7397 H   0  0  0  0  0
   -1.5000    3.0185    0.3735 H   0  0  0  0  0
   -0.5028    1.6060   -0.0566 H   0  0  0  0  0
    0.0330    3.5504   -1.7723 H   0  0  0  0  0
    3.3336    7.2520    0.8354 H   0  0  0  0  0
    4.9047    9.0282    0.3248 H   0  0  0  0  0
    5.0583    7.7215   -3.7914 H   0  0  0  0  0
    3.4925    5.9312   -3.2812 H   0  0  0  0  0
    6.3130   10.0736   -1.1338 H   0  0  0  0  0
    9.5318   10.1560   -3.9690 H   0  0  0  0  0
    8.2480   15.4380   -0.1422 H   0  0  0  0  0
   10.0924   14.3890   -1.3733 H   0  0  0  0  0
    6.0713   15.4011    0.7342 H   0  0  0  0  0
    4.9911   14.0435    0.4633 H   0  0  0  0  0
    5.0790   15.3665   -0.7369 H   0  0  0  0  0
    4.3824   13.2965   -1.8919 H   0  0  0  0  0
    4.6996   11.8698   -0.8719 H   0  0  0  0  0
    4.9151   11.8184   -2.6438 H   0  0  0  0  0
   11.1043   13.4608   -3.4341 H   0  0  0  0  0
   11.2505   11.9352   -4.2949 H   0  0  0  0  0
   13.1646   10.5079   -1.8363 H   0  0  0  0  0
    4.2422    4.9572    1.1749 H   0  0  0  0  0
    3.2934    3.7370    1.9845 H   0  0  0  0  0
    2.8752    5.4431    2.2139 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 31  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3325626

>  <PubChem CID>
118711065

>  <Formula>
C27H28N4O4

>  <Molecular Weight>
472.545000

>  <IUPAC Name>
2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-4,5-dimethylindol-1-yl]acetic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)NC(=O)C3=CN(C4=C3C(=C(C=C4)C)C)CC(=O)O)C

>  <Isomeric SMILES>
CCCC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)NC(=O)C3=CN(C4=C3C(=C(C=C4)C)C)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C27H28N4O4/c1-5-6-24(32)21-13-28-31(18(21)4)20-10-8-19(9-11-20)29-27(35)22-14-30(15-25(33)34)23-12-7-16(2)17(3)26(22)23/h7-14H,5-6,15H2,1-4H3,(H,29,35)(H,33,34)

>  <InChI Key>
BBSQELVBWDFXFL-UHFFFAOYSA-N

